1-benzyl-4-[4-(4-chlorobut-1-en-2-yl)phenyl]pyrazole

C20H19ClN2 — CID 141193954

IUPAC1-benzyl-4-[4-(4-chlorobut-1-en-2-yl)phenyl]pyrazole
SMILESC=C(CCCl)c1ccc(-c2cnn(Cc3ccccc3)c2)cc1
InChIInChI=1S/C20H19ClN2/c1-16(11-12-21)18-7-9-19(10-8-18)20-13-22-23(15-20)14-17-5-3-2-4-6-17/h2-10,13,15H,1,11-12,14H2
InChIKeyDKMMBZGKIQFVPB-UHFFFAOYSA-N
MW322.84 g/mol
LogP5.24
Rot. Bonds6

About 1-benzyl-4-[4-(4-chlorobut-1-en-2-yl)phenyl]pyrazole

1-benzyl-4-[4-(4-chlorobut-1-en-2-yl)phenyl]pyrazole (PubChem CID 141193954) has the molecular formula C20H19ClN2 and a molecular weight of 322.84 g/mol. Its IUPAC name is 1-benzyl-4-[4-(4-chlorobut-1-en-2-yl)phenyl]pyrazole.

Molecular Properties

Compound Name1-benzyl-4-[4-(4-chlorobut-1-en-2-yl)phenyl]pyrazole
PubChem CID141193954
Molecular FormulaC20H19ClN2
Molecular Weight322.84 g/mol
Exact Mass322.12
IUPAC Name1-benzyl-4-[4-(4-chlorobut-1-en-2-yl)phenyl]pyrazole
SMILESC=C(CCCl)c1ccc(-c2cnn(Cc3ccccc3)c2)cc1
InChIInChI=1S/C20H19ClN2/c1-16(11-12-21)18-7-9-19(10-8-18)20-13-22-23(15-20)14-17-5-3-2-4-6-17/h2-10,13,15H,1,11-12,14H2
InChIKeyDKMMBZGKIQFVPB-UHFFFAOYSA-N
XLogP5.24
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.84
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[4-(4-chlorobut-1-en-2-yl)phenyl]pyrazole?
The IUPAC name of 1-benzyl-4-[4-(4-chlorobut-1-en-2-yl)phenyl]pyrazole (CID 141193954) is 1-benzyl-4-[4-(4-chlorobut-1-en-2-yl)phenyl]pyrazole.
What is the SMILES notation for 1-benzyl-4-[4-(4-chlorobut-1-en-2-yl)phenyl]pyrazole?
The canonical SMILES for 1-benzyl-4-[4-(4-chlorobut-1-en-2-yl)phenyl]pyrazole is C=C(CCCl)c1ccc(-c2cnn(Cc3ccccc3)c2)cc1.
What is the InChIKey of 1-benzyl-4-[4-(4-chlorobut-1-en-2-yl)phenyl]pyrazole?
The InChIKey is DKMMBZGKIQFVPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2/c1-16(11-12-21)18-7-9-19(10-8-18)20-13-22-23(15-20)14-17-5-3-2-4-6-17/h2-10,13,15H,1,11-12,14H2.
What are the key properties of 1-benzyl-4-[4-(4-chlorobut-1-en-2-yl)phenyl]pyrazole?
1-benzyl-4-[4-(4-chlorobut-1-en-2-yl)phenyl]pyrazole has a molecular weight of 322.84 g/mol, XLogP of 5.24, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[4-(4-chlorobut-1-en-2-yl)phenyl]pyrazole is sourced from PubChem (CID 141193954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).